MassBank Record: RP008103



 3?-Hydroxy-12 Ketolithocholic Acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP008103
RECORD_TITLE: 3?-Hydroxy-12 Ketolithocholic Acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 81

CH$NAME: 3?-Hydroxy-12 Ketolithocholic Acid CH$NAME: 12-Ketolithocholic acid CH$NAME: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H38O4 CH$EXACT_MASS: 390.2770 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C CH$IUPAC: InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CH$LINK: CAS 5130-29-0 CH$LINK: LIPIDMAPS LMST04010155 CH$LINK: PUBCHEM CID:3080612 CH$LINK: INCHIKEY CVNYHSDFZXHMMJ-VPUMZWJWSA-N CH$LINK: CHEMSPIDER 2338365
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.054 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 391.2841 MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-0a4j-0973000000-3c6be4274a68815249ef PK$NUM_PEAK: 633 PK$PEAK: m/z int. rel.int. 48.2445 40 1 49.2528 54 2 49.9995 72 3 51.9947 42 1 52.039 70 3 53.0705 56 2 53.096 64 2 54.0462 56 2 55.0756 58 2 56.0616 90 3 62.0476 82 3 62.0602 46 1 64.1244 84 3 66.0426 64 2 66.198 38 1 71.0732 38 1 72.0807 40 1 73.0516 68 2 73.065 88 3 75.011 56 2 78.0067 70 3 78.0339 66 2 79.0266 58 2 79.9746 58 2 81.1846 36 1 82.0414 40 1 82.0743 52 2 82.193 94 4 85.9865 102 4 88.1126 70 3 89.0263 66 2 89.1544 58 2 90.0783 40 1 90.0908 64 2 90.1614 40 1 91.0993 42 1 91.9735 64 2 92.037 60 2 92.2703 54 2 93.0333 48 2 94.2862 92 3 95.1068 108 4 97.0368 62 2 97.2171 40 1 99.0227 48 2 99.1021 38 1 100.0388 106 4 100.1115 50 2 101.0101 38 1 101.2121 38 1 101.2685 82 3 102.0467 38 1 102.1029 46 1 104.1773 38 1 105.2211 84 3 107.0499 40 1 107.0693 84 3 108.1356 58 2 108.2438 42 1 109.0389 78 3 109.0753 98 4 109.1587 46 1 109.1958 38 1 109.2373 128 5 110.0228 38 1 110.0563 42 1 110.1661 46 1 111.0226 76 3 111.3041 72 3 112.018 50 2 112.0472 90 3 114.0327 36 1 114.0391 38 1 114.0468 64 2 114.0779 38 1 114.1251 72 3 114.2757 68 2 115.0143 76 3 115.227 62 2 116.0702 60 2 116.981 50 2 116.9968 52 2 117.1375 82 3 117.2575 88 3 119.0712 60 2 119.0816 68 2 120.0289 66 2 120.0456 36 1 120.0802 36 1 121.0974 50 2 121.29 110 4 124.0026 48 2 124.0748 54 2 125.0375 104 4 125.0914 48 2 125.1169 50 2 126.0426 90 3 126.0762 50 2 126.1247 96 4 127.0017 42 1 127.0262 94 4 127.0754 108 4 127.9989 50 2 128.0696 48 2 128.1441 100 4 128.1553 56 2 128.2499 90 3 129.0773 86 3 129.205 54 2 129.2211 48 2 129.9921 54 2 130.0265 48 2 130.0494 60 2 130.0988 86 3 130.1095 90 3 130.134 46 1 131.0344 64 2 131.0674 94 4 134.0031 60 2 134.0567 54 2 134.0804 94 4 134.1097 76 3 135.0224 78 3 135.0641 42 1 135.1172 48 2 135.15 46 1 135.2526 68 2 136.0063 92 3 136.0956 60 2 136.1458 150 6 137.0949 44 1 138.0668 82 3 138.075 52 2 138.1969 56 2 139.063 38 1 139.113 58 2 140.0206 48 2 140.0943 36 1 141.069 128 5 141.2208 48 2 142.0172 76 3 142.0632 64 2 142.0994 78 3 142.109 58 2 142.1471 50 2 142.2128 40 1 143.0851 1368 58 144.0442 56 2 144.0882 374 16 145.1009 17234 740 146.1041 1936 83 147.0808 258 11 147.117 3654 156 148.0624 52 2 148.0737 64 2 148.1194 576 24 148.1657 36 1 148.2759 44 1 149.0952 252 10 149.1321 4884 209 150.0074 36 1 150.0387 50 2 150.0545 56 2 150.0667 60 2 150.1363 676 29 150.1981 40 1 151.0011 90 3 151.0746 54 2 151.1123 174 7 151.9966 40 1 152.0268 170 7 152.0494 48 2 152.0797 114 4 152.1183 62 2 152.9815 84 3 153.0538 36 1 153.0695 228 9 153.0884 46 1 153.2424 48 2 154.0402 54 2 154.0765 62 2 154.1705 54 2 155.0462 52 2 155.0583 62 2 155.0846 690 29 155.1188 50 2 155.165 60 2 155.9836 84 3 156.0697 44 1 156.0918 336 14 157.1009 5168 222 158.0005 64 2 158.0218 74 3 158.104 400 17 158.1531 38 1 159.1165 8414 361 160.0021 52 2 160.0229 70 3 160.1196 736 31 161.1319 4024 172 161.9984 80 3 162.0321 82 3 162.0674 50 2 162.1008 74 3 162.1357 558 23 163.0728 62 2 163.1117 208 8 163.1482 924 39 163.9977 118 5 164.0457 100 4 164.1165 156 6 164.1525 226 9 164.9986 68 2 165.0662 88 3 165.0691 84 3 165.0913 100 4 165.124 90 3 165.1628 62 2 166.0612 42 1 166.1575 66 2 166.2492 44 1 167.0013 128 5 167.0851 300 12 167.1074 124 5 167.1391 44 1 167.9806 74 3 168.0904 74 3 168.1104 50 2 169.1011 1254 53 170.188 54 2 171.1163 4238 182 172.0197 62 2 172.03 76 3 172.1195 486 20 172.167 52 2 173.0962 454 19 173.1325 3994 171 174.0176 52 2 174.1115 70 3 174.1355 556 23 174.2776 78 3 175.0752 108 4 175.1125 380 16 175.1477 1588 68 175.9748 92 3 176.0378 48 2 176.0466 66 2 176.0845 40 1 176.1153 46 1 176.141 40 1 177.0913 212 9 177.126 230 9 178.0054 48 2 178.0936 64 2 178.1661 64 2 179.0222 48 2 179.0852 146 6 179.1084 118 5 179.1417 50 2 179.9792 36 1 180.0061 46 1 180.0921 138 5 180.1089 102 4 181.0036 36 1 181.101 566 24 181.1212 270 11 182.0676 36 1 182.1063 184 7 182.1246 64 2 182.1899 66 2 183.1161 2198 94 183.9904 62 2 184.0636 78 3 184.123 444 19 185.095 622 26 185.1321 5794 248 186.0447 50 2 186.1159 54 2 186.1359 622 26 187.1131 504 21 187.1473 3828 164 188.0502 64 2 188.1181 216 9 188.1509 656 28 188.1655 112 4 188.1768 64 2 189.0303 48 2 189.0635 74 3 189.0882 134 5 189.1246 278 11 189.1635 756 32 190.0163 44 1 190.1297 48 2 190.1685 92 3 190.9956 48 2 191.0677 108 4 191.1062 532 22 191.1303 46 1 191.1424 162 6 191.1802 62 2 192.006 36 1 192.113 64 2 192.1727 70 3 193.1011 186 7 193.122 288 12 193.1562 78 3 193.2162 48 2 194.0111 36 1 194.1068 180 7 194.1245 98 4 194.1399 72 3 195.1011 38 1 195.1168 744 31 195.1388 154 6 196.0326 72 3 196.0495 50 2 196.1232 276 11 197.1327 1554 66 197.2461 94 4 198.1374 474 20 198.1827 38 1 198.219 42 1 199.1477 19166 823 200.1517 2114 90 200.2514 112 4 201.1636 11234 482 202.1324 122 5 202.1667 1192 51 203.0068 50 2 203.1078 144 6 203.1422 344 14 203.1796 320 13 203.2359 50 2 203.9793 40 1 204.1463 130 5 204.2064 96 4 205.1231 276 11 205.1566 84 3 205.1929 66 2 205.9859 36 1 206.1025 46 1 206.1259 54 2 206.1558 44 1 206.2618 60 2 207.0669 58 2 207.1184 350 15 207.134 180 7 207.2071 50 2 207.2439 94 4 208.1301 122 5 209.1325 3284 141 209.1506 250 10 210.0094 54 2 210.0988 46 1 210.1357 414 17 211.085 122 5 211.1478 1724 74 212.0348 92 3 212.0597 50 2 212.1206 138 5 212.1514 214 9 213.1636 13156 565 214.1325 102 4 214.1674 1970 84 215.1789 9082 390 215.9815 124 5 216.1828 1114 47 216.2458 94 4 217.1162 44 1 217.1564 290 12 217.1935 240 10 217.2416 58 2 219.0285 44 1 219.0679 94 4 219.1162 42 1 219.1386 242 10 219.219 42 1 219.2442 40 1 219.267 44 1 219.2893 94 4 219.9784 50 2 220.1226 102 4 220.1781 64 2 220.216 54 2 221.0299 36 1 221.1343 146 6 221.1541 122 5 221.2569 52 2 222.1402 58 2 223.1481 1186 50 223.2823 88 3 224.152 98 4 225.1646 2328 100 226.1353 48 2 226.168 388 16 227.1431 2938 126 227.1792 6966 299 228.044 74 3 228.1466 358 15 228.1825 1394 59 229.1222 58 2 229.1597 778 33 229.1946 464 19 229.2287 52 2 229.9954 54 2 230.1628 156 6 230.1993 106 4 230.2226 36 1 231.1394 272 11 231.1751 364 15 232.0599 36 1 232.1427 84 3 233.0807 36 1 233.1114 46 1 233.1557 188 8 233.19 116 4 233.2357 106 4 234.136 132 5 234.146 86 3 234.2231 38 1 235.0027 44 1 235.1479 314 13 235.1684 166 7 235.1997 76 3 236.1473 42 1 236.1565 84 3 237.1644 1322 56 237.1836 122 5 238.1312 96 4 238.1668 136 5 239.1795 1772 76 240.1086 54 2 240.1607 52 2 240.1855 648 27 240.2458 40 1 241.0154 68 2 241.1588 726 31 241.1945 1344 57 242.1639 348 14 242.1996 392 16 242.2438 50 2 243.1364 134 5 243.1755 698 29 243.2111 218 9 244.0649 70 3 244.1395 114 4 244.1804 148 6 244.2197 158 6 245.1536 1636 70 246.1571 476 20 246.2062 38 1 247.1223 54 2 247.1327 60 2 247.1691 524 22 247.242 46 1 248.0382 38 1 248.1742 226 9 248.1893 58 2 248.2219 46 1 249.1256 150 6 249.1637 272 11 249.2175 76 3 250.1722 106 4 250.24 40 1 251.1788 426 18 251.246 54 2 252.1825 286 12 252.2302 62 2 253.1956 1018 43 254.2018 566 24 255.0402 56 2 255.1591 80 3 255.1747 910 39 255.2101 582 25 256.0823 36 1 256.1787 246 10 256.2144 132 5 257.0269 80 3 257.1518 120 5 257.1904 188 8 257.9802 68 2 258.009 68 2 258.2216 42 1 258.281 44 1 259.1464 112 4 259.1688 948 40 259.2042 104 4 259.237 130 5 261.1844 1028 44 261.9991 76 3 262.1695 72 3 262.9851 40 1 263.0943 40 1 263.1801 542 23 264.1849 162 6 265.1936 350 15 266.1981 244 10 267.0271 60 2 267.1718 172 7 267.2092 668 28 268.1666 64 2 268.2147 206 8 268.9852 38 1 269.1521 42 1 269.189 320 13 269.2276 156 6 269.9814 42 1 270.1367 44 1 270.1922 70 3 271.1298 36 1 271.1716 96 4 272.2106 90 3 273.0632 52 2 273.1818 252 10 274.1925 196 8 275.1785 106 4 275.199 120 5 277.1949 600 25 278.2029 212 9 279.2107 728 31 279.252 44 1 280.0818 48 2 280.2137 234 10 281.0191 48 2 281.19 592 25 281.2252 354 15 282.0495 42 1 282.1835 56 2 282.1963 60 2 282.2318 202 8 283.039 48 2 283.1718 38 1 283.204 120 5 283.2272 88 3 283.242 80 3 284.209 82 3 285.1827 240 10 285.2809 74 3 286.1907 52 2 287.0959 40 1 287.1458 44 1 287.1999 162 6 288.2055 96 4 289.2591 40 1 290.098 44 1 290.2014 36 1 291.2129 82 3 292.215 120 5 293.0004 78 3 293.1786 60 2 293.2265 1096 47 293.9799 90 3 294.1966 36 1 294.2313 576 24 294.2652 36 1 295.1214 60 2 295.2073 532 22 295.2414 626 26 296.0203 48 2 296.1259 54 2 296.2084 232 9 296.2458 108 4 297.0216 48 2 297.2227 412 17 297.2519 58 2 298.2267 144 6 298.9867 56 2 299.1193 68 2 299.178 42 1 299.2011 362 15 299.2189 46 1 300.2056 216 9 301.0608 92 3 301.2124 258 11 301.2496 50 2 302.2247 92 3 303.2146 74 3 303.2636 48 2 304.2131 74 3 304.2221 102 4 305.2208 62 2 306.2162 72 3 307.1667 38 1 307.2086 40 1 307.2377 64 2 307.9852 102 4 308.2234 90 3 309.2575 23252 999 310.2611 4762 204 311.0773 40 1 311.0919 50 2 311.133 40 1 311.2125 44 1 311.2236 82 3 311.2686 404 17 312.267 60 2 313.148 90 3 313.2109 176 7 313.2366 38 1 314.138 40 1 314.221 150 6 316.2278 112 4 317.2253 44 1 319.2422 1708 73 319.2824 86 3 320.2454 372 15 320.9811 64 2 321.2516 166 7 321.9907 56 2 322.2272 40 1 325.259 66 2 326.2216 92 3 327.1438 58 2 327.2321 52 2 327.268 472 20 328.2688 90 3 329.0137 68 2 329.2667 44 1 329.2831 60 2 333.0097 36 1 337.2522 2358 101 338.257 312 13 339.0102 48 2 339.2622 92 3 343.1905 38 1 345.2761 44 1 347.291 38 1 355.2628 3044 130 356.0352 38 1 356.0939 42 1 356.2659 708 30 373.2774 112 4 374.2769 70 3 //